[4-(2-oxopyrrolidin-1-yl)phenyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate

C21H19N3O3S — CID 46611893

IUPAC[4-(2-oxopyrrolidin-1-yl)phenyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate
SMILESCSc1ncc(C(=O)Oc2ccc(N3CCCC3=O)cc2)n1-c1ccccc1
InChIInChI=1S/C21H19N3O3S/c1-28-21-22-14-18(24(21)16-6-3-2-4-7-16)20(26)27-17-11-9-15(10-12-17)23-13-5-8-19(23)25/h2-4,6-7,9-12,14H,5,8,13H2,1H3
InChIKeySOROJUNXTMNUNG-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.94
Rot. Bonds5

About [4-(2-oxopyrrolidin-1-yl)phenyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate

[4-(2-oxopyrrolidin-1-yl)phenyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate (PubChem CID 46611893) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is [4-(2-oxopyrrolidin-1-yl)phenyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate.

Molecular Properties

Compound Name[4-(2-oxopyrrolidin-1-yl)phenyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate
PubChem CID46611893
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC Name[4-(2-oxopyrrolidin-1-yl)phenyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate
SMILESCSc1ncc(C(=O)Oc2ccc(N3CCCC3=O)cc2)n1-c1ccccc1
InChIInChI=1S/C21H19N3O3S/c1-28-21-22-14-18(24(21)16-6-3-2-4-7-16)20(26)27-17-11-9-15(10-12-17)23-13-5-8-19(23)25/h2-4,6-7,9-12,14H,5,8,13H2,1H3
InChIKeySOROJUNXTMNUNG-UHFFFAOYSA-N
XLogP3.94
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(2-oxopyrrolidin-1-yl)phenyl] 1-(2-fluorophenyl)-5-methylpyrazole-4-carboxylate
CID 134026276
[4-(2-oxopyrrolidin-1-yl)phenyl] 2-phenoxypyridine-3-carboxylate
CID 51110358
[4-(2-oxopyrrolidin-1-yl)phenyl] 5-methyl-1,2-oxazole-3-carboxylate
CID 51218356
phenyl 2-[4-(2-oxopyrrolidin-1-yl)phenoxy]acetate
CID 27444483
[4-(2-oxopyrrolidin-1-yl)phenyl] 5-fluoro-2-methylbenzoate
CID 33089114
[4-(2-oxopyrrolidin-1-yl)phenyl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 30042815
[4-(2-oxopyrrolidin-1-yl)phenyl] 2-(dimethylamino)-2-phenylacetate
CID 75405912
[4-(2-oxopyrrolidin-1-yl)phenyl] 2-[2-(dimethylamino)-2-oxoethoxy]benzoate
CID 46611878
[4-(2-oxopyrrolidin-1-yl)phenyl] 6-pyrazol-1-ylpyridine-3-carboxylate
CID 51112697
[4-(2-oxopyrrolidin-1-yl)phenyl] furan-3-carboxylate
CID 34144593
5-methylbenzene-1,3-dicarboxylic acid;1-phenylpyrrolidin-2-one
CID 174500100
[4-(3-methoxyphenyl)piperazin-1-yl]-(2-methylsulfanyl-3-phenylimidazol-4-yl)methanone
CID 38601110

Frequently Asked Questions

What is the IUPAC name of [4-(2-oxopyrrolidin-1-yl)phenyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate?
The IUPAC name of [4-(2-oxopyrrolidin-1-yl)phenyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate (CID 46611893) is [4-(2-oxopyrrolidin-1-yl)phenyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate.
What is the SMILES notation for [4-(2-oxopyrrolidin-1-yl)phenyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate?
The canonical SMILES for [4-(2-oxopyrrolidin-1-yl)phenyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate is CSc1ncc(C(=O)Oc2ccc(N3CCCC3=O)cc2)n1-c1ccccc1.
What is the InChIKey of [4-(2-oxopyrrolidin-1-yl)phenyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate?
The InChIKey is SOROJUNXTMNUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-28-21-22-14-18(24(21)16-6-3-2-4-7-16)20(26)27-17-11-9-15(10-12-17)23-13-5-8-19(23)25/h2-4,6-7,9-12,14H,5,8,13H2,1H3.
What are the key properties of [4-(2-oxopyrrolidin-1-yl)phenyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate?
[4-(2-oxopyrrolidin-1-yl)phenyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate has a molecular weight of 393.47 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-oxopyrrolidin-1-yl)phenyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate is sourced from PubChem (CID 46611893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).